(4aR,12aS)-2-acetyl-9-tert-butyl-10,11,12a-trihydroxy-4a,6-dimethyl-4-propan-2-yl-4,5-dihydrotetracene-1,3,12-trione

C29H34O7 — CID 123648967

IUPAC(4aR,12aS)-2-acetyl-9-tert-butyl-10,11,12a-trihydroxy-4a,6-dimethyl-4-propan-2-yl-4,5-dihydrotetracene-1,3,12-trione
SMILESCC(=O)C1C(=O)C(C(C)C)[C@@]2(C)Cc3c(c(O)c4c(O)c(C(C)(C)C)ccc4c3C)C(=O)[C@@]2(O)C1=O
InChIInChI=1S/C29H34O7/c1-12(2)21-24(33)18(14(4)30)25(34)29(36)26(35)20-16(11-28(21,29)8)13(3)15-9-10-17(27(5,6)7)22(31)19(15)23(20)32/h9-10,12,18,21,31-32,36H,11H2,1-8H3/t18?,21?,28-,29+/m1/s1
InChIKeyNTXAAEAJHVQMNS-KLZKYGILSA-N
MW494.58 g/mol
LogP3.96
Rot. Bonds2

About (4aR,12aS)-2-acetyl-9-tert-butyl-10,11,12a-trihydroxy-4a,6-dimethyl-4-propan-2-yl-4,5-dihydrotetracene-1,3,12-trione

(4aR,12aS)-2-acetyl-9-tert-butyl-10,11,12a-trihydroxy-4a,6-dimethyl-4-propan-2-yl-4,5-dihydrotetracene-1,3,12-trione (PubChem CID 123648967) has the molecular formula C29H34O7 and a molecular weight of 494.58 g/mol. Its IUPAC name is (4aR,12aS)-2-acetyl-9-tert-butyl-10,11,12a-trihydroxy-4a,6-dimethyl-4-propan-2-yl-4,5-dihydrotetracene-1,3,12-trione.

Molecular Properties

Compound Name(4aR,12aS)-2-acetyl-9-tert-butyl-10,11,12a-trihydroxy-4a,6-dimethyl-4-propan-2-yl-4,5-dihydrotetracene-1,3,12-trione
PubChem CID123648967
Molecular FormulaC29H34O7
Molecular Weight494.58 g/mol
Exact Mass494.23
IUPAC Name(4aR,12aS)-2-acetyl-9-tert-butyl-10,11,12a-trihydroxy-4a,6-dimethyl-4-propan-2-yl-4,5-dihydrotetracene-1,3,12-trione
SMILESCC(=O)C1C(=O)C(C(C)C)[C@@]2(C)Cc3c(c(O)c4c(O)c(C(C)(C)C)ccc4c3C)C(=O)[C@@]2(O)C1=O
InChIInChI=1S/C29H34O7/c1-12(2)21-24(33)18(14(4)30)25(34)29(36)26(35)20-16(11-28(21,29)8)13(3)15-9-10-17(27(5,6)7)22(31)19(15)23(20)32/h9-10,12,18,21,31-32,36H,11H2,1-8H3/t18?,21?,28-,29+/m1/s1
InChIKeyNTXAAEAJHVQMNS-KLZKYGILSA-N
XLogP3.96
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,12aS)-2-acetyl-9-tert-butyl-10,11,12a-trihydroxy-4a,6-dimethyl-4-propan-2-yl-4,5-dihydrotetracene-1,3,12-trione?
The IUPAC name of (4aR,12aS)-2-acetyl-9-tert-butyl-10,11,12a-trihydroxy-4a,6-dimethyl-4-propan-2-yl-4,5-dihydrotetracene-1,3,12-trione (CID 123648967) is (4aR,12aS)-2-acetyl-9-tert-butyl-10,11,12a-trihydroxy-4a,6-dimethyl-4-propan-2-yl-4,5-dihydrotetracene-1,3,12-trione.
What is the SMILES notation for (4aR,12aS)-2-acetyl-9-tert-butyl-10,11,12a-trihydroxy-4a,6-dimethyl-4-propan-2-yl-4,5-dihydrotetracene-1,3,12-trione?
The canonical SMILES for (4aR,12aS)-2-acetyl-9-tert-butyl-10,11,12a-trihydroxy-4a,6-dimethyl-4-propan-2-yl-4,5-dihydrotetracene-1,3,12-trione is CC(=O)C1C(=O)C(C(C)C)[C@@]2(C)Cc3c(c(O)c4c(O)c(C(C)(C)C)ccc4c3C)C(=O)[C@@]2(O)C1=O.
What is the InChIKey of (4aR,12aS)-2-acetyl-9-tert-butyl-10,11,12a-trihydroxy-4a,6-dimethyl-4-propan-2-yl-4,5-dihydrotetracene-1,3,12-trione?
The InChIKey is NTXAAEAJHVQMNS-KLZKYGILSA-N. The full InChI is InChI=1S/C29H34O7/c1-12(2)21-24(33)18(14(4)30)25(34)29(36)26(35)20-16(11-28(21,29)8)13(3)15-9-10-17(27(5,6)7)22(31)19(15)23(20)32/h9-10,12,18,21,31-32,36H,11H2,1-8H3/t18?,21?,28-,29+/m1/s1.
What are the key properties of (4aR,12aS)-2-acetyl-9-tert-butyl-10,11,12a-trihydroxy-4a,6-dimethyl-4-propan-2-yl-4,5-dihydrotetracene-1,3,12-trione?
(4aR,12aS)-2-acetyl-9-tert-butyl-10,11,12a-trihydroxy-4a,6-dimethyl-4-propan-2-yl-4,5-dihydrotetracene-1,3,12-trione has a molecular weight of 494.58 g/mol, XLogP of 3.96, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,12aS)-2-acetyl-9-tert-butyl-10,11,12a-trihydroxy-4a,6-dimethyl-4-propan-2-yl-4,5-dihydrotetracene-1,3,12-trione is sourced from PubChem (CID 123648967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).